Boc-His(Z)-OH - ≥97% , CAS No.50305-43-6

CAS: 50305-43-6 Cat. No.: B589282 Molecular Weight: 389.41 PubChem CID: 13712213

GRADE & PURITY ≥97%

Synonyms

1-[(Benzyloxy)carbonyl]-N-(tert-butoxycarbonyl)-L-histidine | (S)-3-(1-((Benzyloxy)carbonyl)-1H-imidazol-4-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid | (S)-3-(1-(benzyloxycarbonyl)-1H-imidazol-4-yl)-2-(tert-butoxycarbonylamino)propanoic acid | HY-W0

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

1-[(Benzyloxy)carbonyl]-N-(tert-butoxycarbonyl)-L-histidine | (S)-3-(1-((Benzyloxy)carbonyl)-1H-imidazol-4-yl)-2-((tert-butoxycarbonyl)amino)propanoic acid | (S)-3-(1-(benzyloxycarbonyl)-1H-imidazol-4-yl)-2-(tert-butoxycarbonylamino)propanoic acid | HY-W0

Specifications & Purity

≥97%

Storage

Protected from light, Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)NC(CC1=CN(C=N1)C(=O)OCC2=CC=CC=C2)C(=O)O
• IUPAC Name: (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(1-phenylmethoxycarbonylimidazol-4-yl)propanoic acid
• InChIKey: NKTFPUKOHGSCSS-HNNXBMFYSA-N
• INCHI: 1S/C19H23N3O6/c1-19(2,3)28-17(25)21-15(16(23)24)9-14-10-22(12-20-14)18(26)27-11-13-7-5-4-6-8-13/h4-8,10,12,15H,9,11H2,1-3H3,(H,21,25)(H,23,24)/t15-/m0/s1
• Isomeric SMILES: CC(C)(C)OC(=O)N[C@@H](CC1=CN(C=N1)C(=O)OCC2=CC=CC=C2)C(=O)O
• PubChem CID: 13712213
• Molecular Weight: 389.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Histidine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Histidine and derivatives
• Alternative Parents: Benzyloxycarbonyls Imidazolyl carboxylic acids and derivatives Carbonylimidazoles N-substituted imidazoles Heteroaromatic compounds Carbamate esters Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Histidine or derivatives - Benzyloxycarbonyl - Imidazolyl carboxylic acid derivative - Imidazole-1-carbonyl group - Monocyclic benzene moiety - Benzenoid - N-substituted imidazole - Azole - Heteroaromatic compound - Imidazole - Carbamic acid ester - Carboxylic acid - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as histidine and derivatives. These are compounds containing cysteine or a derivative thereof resulting from reaction of cysteine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 389.400 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 9
• Exact Mass: 389.159 Da
• Monoisotopic Mass: 389.159 Da
• Topological Polar Surface Area: 120.000 Ų
• Heavy Atom Count: 28
• Formal Charge: 0
• Complexity: 556.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1